(2R,3aS,6aR)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile

C10H14N2O — CID 70445564

IUPAC(2R,3aS,6aR)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile
SMILESCC(=O)N1[C@@H]2CCC[C@H]2C[C@@H]1C#N
InChIInChI=1S/C10H14N2O/c1-7(13)12-9(6-11)5-8-3-2-4-10(8)12/h8-10H,2-5H2,1H3/t8-,9+,10+/m0/s1
InChIKeyHOMAUVZNVICFSF-IVZWLZJFSA-N
MW178.24 g/mol
LogP1.30
Rot. Bonds

About (2R,3aS,6aR)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile

(2R,3aS,6aR)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile (PubChem CID 70445564) has the molecular formula C10H14N2O and a molecular weight of 178.24 g/mol. Its IUPAC name is (2R,3aS,6aR)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name(2R,3aS,6aR)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile
PubChem CID70445564
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC Name(2R,3aS,6aR)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile
SMILESCC(=O)N1[C@@H]2CCC[C@H]2C[C@@H]1C#N
InChIInChI=1S/C10H14N2O/c1-7(13)12-9(6-11)5-8-3-2-4-10(8)12/h8-10H,2-5H2,1H3/t8-,9+,10+/m0/s1
InChIKeyHOMAUVZNVICFSF-IVZWLZJFSA-N
XLogP1.30
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3aS,6aS)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
CID 88664805
1-[(3aR,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]ethanone
CID 18644989
(1S,5S)-2-(3,3-dimethylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 58364482
CID 59858135
CID 59858135
(1R,3R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 176757759
(1S,3S,5S)-2-[(2S)-2-(1-acetylpiperidin-4-yl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 71568805
(1S)-2-(2-amino-4-hydroxy-3,3-dimethylbutanoyl)-2-azabicyclo[3.2.0]heptane-3-carbonitrile
CID 146714882
methyl (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 132942864
(1S,3S,5S)-2-[(2S)-2-aminopropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 170354568
propan-2-yl 1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 69197311
(2S)-1-acetylazepane-2-carbonitrile
CID 125042026
2-[2-amino-2-(1-prop-1-en-2-ylcyclopentyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 21339034

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,6aR)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile?
The IUPAC name of (2R,3aS,6aR)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile (CID 70445564) is (2R,3aS,6aR)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile.
What is the SMILES notation for (2R,3aS,6aR)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile?
The canonical SMILES for (2R,3aS,6aR)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile is CC(=O)N1[C@@H]2CCC[C@H]2C[C@@H]1C#N.
What is the InChIKey of (2R,3aS,6aR)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile?
The InChIKey is HOMAUVZNVICFSF-IVZWLZJFSA-N. The full InChI is InChI=1S/C10H14N2O/c1-7(13)12-9(6-11)5-8-3-2-4-10(8)12/h8-10H,2-5H2,1H3/t8-,9+,10+/m0/s1.
What are the key properties of (2R,3aS,6aR)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile?
(2R,3aS,6aR)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile has a molecular weight of 178.24 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,6aR)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile is sourced from PubChem (CID 70445564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).